From 4cd96d2aa47e36a442bf2a32c82cce1861291c02 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 2 Apr 2021 09:53:23 +0200 Subject: [PATCH] OK for RPA/RPAx/GW --- input/methods | 4 ++-- input/options | 4 ++-- src/MBPT/UG0W0.f90 | 6 +++++- src/MBPT/evUGW.f90 | 6 +++++- src/MBPT/qsUGW.f90 | 6 +++++- src/RPA/URPAx.f90 | 4 ++++ 6 files changed, 23 insertions(+), 7 deletions(-) diff --git a/input/methods b/input/methods index e7c0516..549430d 100644 --- a/input/methods +++ b/input/methods @@ -9,11 +9,11 @@ # CIS* CIS(D) CID CISD FCI F F F F F # RPA* RPAx* ppRPA - F T F + F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # G0W0* evGW* qsGW* - F F F + T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index ae16f8a..2d89e1e 100644 --- a/input/options +++ b/input/options @@ -1,5 +1,5 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability - 1024 0.00001 F 5 1 1 F F + 1024 0.00001 F 5 1 1 T F # MP: # CC: maxSCF thresh DIIS n_diis @@ -13,6 +13,6 @@ # ACFDT: AC Kx XBS T T T # BSE: BSE dBSE dTDA evDyn - F T T F + T T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/src/MBPT/UG0W0.f90 b/src/MBPT/UG0W0.f90 index 5fd0131..36e891b 100644 --- a/src/MBPT/UG0W0.f90 +++ b/src/MBPT/UG0W0.f90 @@ -194,8 +194,12 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev if(exchange_kernel) then EcBSE(1) = 0.5d0*EcBSE(1) - EcBSE(2) = 1.5d0*EcBSE(1) + EcBSE(2) = 0.5d0*EcBSE(2) + else + + EcBSE(2) = 0.0d0 + end if write(*,*) diff --git a/src/MBPT/evUGW.f90 b/src/MBPT/evUGW.f90 index 7af60b7..ece48d8 100644 --- a/src/MBPT/evUGW.f90 +++ b/src/MBPT/evUGW.f90 @@ -268,7 +268,11 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE if(exchange_kernel) then EcBSE(1) = 0.5d0*EcBSE(1) - EcBSE(2) = 1.5d0*EcBSE(2) + EcBSE(2) = 0.5d0*EcBSE(2) + + else + + EcBSE(2) = 0.0d0 end if diff --git a/src/MBPT/qsUGW.f90 b/src/MBPT/qsUGW.f90 index 7e7b051..ec24b26 100644 --- a/src/MBPT/qsUGW.f90 +++ b/src/MBPT/qsUGW.f90 @@ -393,7 +393,11 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS if(exchange_kernel) then EcBSE(1) = 0.5d0*EcBSE(1) - EcBSE(2) = 1.5d0*EcBSE(2) + EcBSE(2) = 0.5d0*EcBSE(2) + + else + + EcBSE(2) = 0.0d0 end if diff --git a/src/RPA/URPAx.f90 b/src/RPA/URPAx.f90 index ec52d87..450e913 100644 --- a/src/RPA/URPAx.f90 +++ b/src/RPA/URPAx.f90 @@ -124,6 +124,10 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n EcRPAx(1) = 0.5d0*EcRPAx(1) EcRPAx(2) = 0.5d0*EcRPAx(2) + else + + EcRPAx(2) = 0d0 + end if write(*,*)